Basic information
- CAS
10487-92-0- Standard SMILES
CC(=O)OC(C)(C(=O)O)c1ccccc1- InChIKey
VGQZYGWEUVFRJE-UHFFFAOYSA-N- Molecular formula
- C11H12O4
- Average molar mass
- 208.21 g/mol
- Monoisotopic mass
- 208.07355886
Names & identifiers
- Preferred name
- alpha-Methyl-alpha-acetyloxybenzeneacetic acid
- IUPAC
- 2-acetyloxy-2-phenylpropanoic acid
- English name
- [R,(-)]-α-(Acetyloxy)hydratropic acid
- Molecular formula
- C11H12O4
- Molecular weight
- 208.21
Names & synonyms
ALPHA-METHYL-ALPHA-ACETYLOXYBENZENEACETIC ACID10487-92-02-acetyloxy-2-phenylpropanoic acid2-(ACETYLOXY)-2-PHENYLPROPANOIC ACIDSCHEMBL5322361DTXSID30909254[R,(-)]-alpha-(Acetyloxy)hydratropic acid(-)-Atrolactic acid acetate(-)-α-Methyl-L-mandelic acid acetate(+)-α-Methyl-D-mandelic acid acetate[S,(+)]-α-(Acetyloxy)hydratropic acid(2S)-2-Acetoxy-2-phenylpropionic acid
Show more names
(2R)-2-Acetoxy-2-phenylpropionic acid[R,(-)]-α-(Acetyloxy)hydratropic acid[R,(-)]-2-(Acetyloxy)-2-phenylpropionic acid[S,(+)]-2-(Acetyloxy)-2-phenylpropionic acid[S,(+)]-α-(Acetyloxy)-α-methylbenzeneacetic acid
Database identifiers
- CAS
10487-92-0- PubChem CID
- 25313
- DTXSID
DTXSID30909254- Nikkaji
- J1.556.165C
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 255
Physicochemical properties
- Boiling point
- 328.7 · 328.7±30.0 °C(Predicted)
- Density
- 1.219 · 1.219±0.06 g/cm3(Predicted)
- pka
- 2.81 · 2.81±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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